DDB Results and Reports

Report itemValue
Descriptor typesSMINA
Dataset file nameScorePDBbind14RefTrTs
Number of the raw descriptors65
Performance of the raw descriptors (OOB Rp)0.703
Size of the best subset of descriptors44
Performance of the best subset of descriptors (OOB Rp)0.708
Number of tested descriptor subsets4
Number of data points used for descriptor filtering3446
Filtering time in seconds13





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Training Report

Report itemValue
Machine learning modelXGBOOST
Dataset file nameScorePDBbind14PrTr
Number of data points3251
Number of descriptors6
Descriptor typesAUTODOCK41
Pearson correlation coefficient (Rp)0.993
Spearman correlation coefficient (Rs)0.992
Root mean squared error (RMSE)0.235
Execution time in seconds2

Test Report

Report itemValue
Machine learning modelXGBOOST
Dataset file nameScorePDBbind14CrTs
Number of data points195
Number of descriptors6
Descriptor typesAUTODOCK41
Pearson correlation coefficient (Rp)0.573
Spearman correlation coefficient (Rs)0.58
Root mean squared error (RMSE)1.849
Execution time in seconds0

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Training Report

Report itemValue
Machine learning modelXGBOOST
Dataset file nameScorePDBbind14PrTr
Number of data points3251
Number of descriptors2
Descriptor typesLIGSCORE
Pearson correlation coefficient (Rp)1.0
Spearman correlation coefficient (Rs)1.0
Root mean squared error (RMSE)0.055
Execution time in seconds1

Test Report

Report itemValue
Machine learning modelXGBOOST
Dataset file nameScorePDBbind14CrTs
Number of data points195
Number of descriptors2
Descriptor typesLIGSCORE
Pearson correlation coefficient (Rp)0.34
Spearman correlation coefficient (Rs)0.312
Root mean squared error (RMSE)2.263
Execution time in seconds0

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Training Report

Report itemValue
Machine learning modelXGBOOST
Dataset file nameScorePDBbind14PrTr
Number of data points3251
Number of descriptors2
Descriptor typesLIGSCORE
Pearson correlation coefficient (Rp)1.0
Spearman correlation coefficient (Rs)1.0
Root mean squared error (RMSE)0.055
Execution time in seconds1

Test Report

Report itemValue
Machine learning modelXGBOOST
Dataset file nameScorePDBbind14CrTs
Number of data points195
Number of descriptors2
Descriptor typesLIGSCORE
Pearson correlation coefficient (Rp)0.34
Spearman correlation coefficient (Rs)0.312
Root mean squared error (RMSE)2.263
Execution time in seconds0

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Training Report

Report itemValue
Machine learning modelXGBOOST
Dataset file nameScorePDBbind14RefTrTs
Number of data points3446
Number of descriptors67
Descriptor typesLIGSCORE - SMINA
Pearson correlation coefficient (Rp)1.0
Spearman correlation coefficient (Rs)1.0
Root mean squared error (RMSE)0.001
Execution time in seconds16

Test Report

Report itemValue
Machine learning modelXGBOOST
Dataset file nameScorePDBbind14CrTs
Number of data points195
Number of descriptors67
Descriptor typesLIGSCORE - SMINA
Pearson correlation coefficient (Rp)1.0
Spearman correlation coefficient (Rs)1.0
Root mean squared error (RMSE)0.001
Execution time in seconds0

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Training Report

Report itemValue
Machine learning modelXGBOOST
Dataset file nameScorePDBbind14RefTrTs
Number of data points3446
Number of descriptors2
Descriptor typesLIGSCORE
Pearson correlation coefficient (Rp)1.0
Spearman correlation coefficient (Rs)1.0
Root mean squared error (RMSE)0.067
Execution time in seconds1

Test Report

Report itemValue
Machine learning modelXGBOOST
Dataset file nameScorePDBbind14CrTs
Number of data points195
Number of descriptors2
Descriptor typesLIGSCORE
Pearson correlation coefficient (Rp)1.0
Spearman correlation coefficient (Rs)0.999
Root mean squared error (RMSE)0.066
Execution time in seconds0

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Number of descriptor types1
Descriptor typesRFSCORE
Number of RFSCORE descriptors216
Number of all descriptors216
Number of molecules or complexes10
Descriptor extraction time in seconds1

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Training Report

Report itemValue
Machine learning modelXGBOOST
Dataset file nameScorePDBbind14PrTr
Number of data points3251
Number of descriptors1184
Descriptor typesECFP - RETEST
Pearson correlation coefficient (Rp)1.0
Spearman correlation coefficient (Rs)1.0
Root mean squared error (RMSE)0.001
Execution time in seconds117

Test Report

Report itemValue
Machine learning modelXGBOOST
Dataset file nameScorePDBbind14CrTs
Number of data points195
Number of descriptors1184
Descriptor typesECFP - RETEST
Pearson correlation coefficient (Rp)0.632
Spearman correlation coefficient (Rs)0.612
Root mean squared error (RMSE)1.744
Execution time in seconds0

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Report_itemReport_value
Number of descriptor types1
Descriptor typesLIGSCORE
Number of LIGSCORE descriptors0
Number of all descriptors0
Number of molecules or complexes0
Descriptor extraction time in seconds0

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Number of descriptor types10
Descriptor typesNNSCORE - LIGSCORE - DPOCKET - RFSCORE - SMINA - AUTODOCK41 - PADEL - ECFP - REPAST - RETEST
Number of NNSCORE descriptors221
Number of LIGSCORE descriptors2
Number of DPOCKET descriptors35
Number of RFSCORE descriptors216
Number of SMINA descriptors65
Number of AUTODOCK41 descriptors6
Number of PADEL descriptors741
Number of ECFP descriptors1024
Number of REPAST descriptors160
Number of RETEST descriptors160
Number of all descriptors2630
Number of molecules or complexes10
Descriptor extraction time in seconds626

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Number of descriptor types2
Descriptor typesLIGSCORE - AUTODOCK41
Number of LIGSCORE descriptors2
Number of AUTODOCK41 descriptors6
Number of all descriptors8
Number of molecules or complexes10
Descriptor extraction time in seconds21

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Number of descriptor types1
Descriptor typesRFSCORE
Number of RFSCORE descriptors216
Number of all descriptors216
Number of molecules or complexes10
Descriptor extraction time in seconds1

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Report_itemReport_value
Number of descriptor types1
Descriptor typesRFSCORE
Number of RFSCORE descriptors216
Number of all descriptors216
Number of molecules or complexes10
Descriptor extraction time in seconds1

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Report_itemReport_value
Number of descriptor types1
Descriptor typesRFSCORE
Number of RFSCORE descriptors0
Number of all descriptors0
Number of molecules or complexes0
Descriptor extraction time in seconds0

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Number of descriptor types1
Descriptor typesRFSCORE
Number of RFSCORE descriptors0
Number of all descriptors0
Number of molecules or complexes0
Descriptor extraction time in seconds1

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Number of descriptor types1
Descriptor typesRFSCORE
Number of RFSCORE descriptors216
Number of all descriptors216
Number of molecules or complexes10
Descriptor extraction time in seconds1

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Number of descriptor types1
Descriptor typesSMINA
Number of SMINA descriptors65
Number of all descriptors65
Number of molecules or complexes10
Descriptor extraction time in seconds11

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Number of descriptor types1
Descriptor typesSMINA
Number of SMINA descriptors65
Number of all descriptors65
Number of molecules or complexes10
Descriptor extraction time in seconds11

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Number of descriptor types1
Descriptor typesNNSCORE
Number of NNSCORE descriptors221
Number of all descriptors221
Number of molecules or complexes10
Descriptor extraction time in seconds23

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Number of descriptor types1
Descriptor typesRFSCORE
Number of RFSCORE descriptors216
Number of all descriptors216
Number of molecules or complexes10
Descriptor extraction time in seconds1

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Report_itemReport_value
Number of descriptor types1
Descriptor typesRFSCORE
Number of RFSCORE descriptors0
Number of all descriptors0
Number of molecules or complexes0
Descriptor extraction time in seconds0

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Number of descriptor types1
Descriptor typesRFSCORE
Number of RFSCORE descriptors216
Number of all descriptors216
Number of molecules or complexes10
Descriptor extraction time in seconds1

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Number of descriptor types1
Descriptor typesSMINA
Number of SMINA descriptors0
Number of all descriptors0
Number of molecules or complexes0
Descriptor extraction time in seconds1

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Number of descriptor types1
Descriptor typesECFP
Number of ECFP descriptors1024
Number of all descriptors1024
Number of molecules or complexes10
Descriptor extraction time in seconds1

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Number of descriptor types1
Descriptor typesECFP
Number of ECFP descriptors0
Number of all descriptors0
Number of molecules or complexes0
Descriptor extraction time in seconds1

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Number of descriptor types1
Descriptor typesECFP
Number of ECFP descriptors0
Number of all descriptors0
Number of molecules or complexes0
Descriptor extraction time in seconds1

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Number of descriptor types1
Descriptor typesECFP
Number of ECFP descriptors0
Number of all descriptors0
Number of molecules or complexes0
Descriptor extraction time in seconds1

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Number of descriptor types10
Descriptor typesNNSCORE - LIGSCORE - DPOCKET - RFSCORE - SMINA - AUTODOCK41 - PADEL - ECFP - REPAST - RETEST
Number of NNSCORE descriptors0
Number of LIGSCORE descriptors2
Number of DPOCKET descriptors0
Number of RFSCORE descriptors0
Number of SMINA descriptors0
Number of AUTODOCK41 descriptors0
Number of PADEL descriptors0
Number of ECFP descriptors0
Number of REPAST descriptors160
Number of RETEST descriptors0
Number of all descriptors162
Number of molecules or complexes0
Descriptor extraction time in seconds3882

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Report_itemReport_value
Number of descriptor types10
Descriptor typesNNSCORE - LIGSCORE - DPOCKET - RFSCORE - SMINA - AUTODOCK41 - PADEL - ECFP - REPAST - RETEST
Number of NNSCORE descriptors0
Number of LIGSCORE descriptors2
Number of DPOCKET descriptors0
Number of RFSCORE descriptors0
Number of SMINA descriptors0
Number of AUTODOCK41 descriptors0
Number of PADEL descriptors0
Number of ECFP descriptors0
Number of REPAST descriptors160
Number of RETEST descriptors0
Number of all descriptors162
Number of molecules or complexes0
Descriptor extraction time in seconds3882

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Report_itemReport_value
Number of descriptor types10
Descriptor typesNNSCORE - LIGSCORE - DPOCKET - RFSCORE - SMINA - AUTODOCK41 - PADEL - ECFP - REPAST - RETEST
Number of NNSCORE descriptors0
Number of LIGSCORE descriptors0
Number of DPOCKET descriptors0
Number of RFSCORE descriptors0
Number of SMINA descriptors0
Number of AUTODOCK41 descriptors0
Number of PADEL descriptors0
Number of ECFP descriptors0
Number of REPAST descriptors0
Number of RETEST descriptors0
Number of all descriptors0
Number of molecules or complexes0
Descriptor extraction time in seconds0

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Number of descriptor types1
Descriptor typesRFSCORE
Number of RFSCORE descriptors0
Number of all descriptors0
Number of molecules or complexes0
Descriptor extraction time in seconds0

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Number of descriptor types1
Descriptor typesRFSCORE
Number of RFSCORE descriptors216
Number of all descriptors216
Number of molecules or complexes10
Descriptor extraction time in seconds1

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Number of descriptor types4
Descriptor typesLIGSCORE - DPOCKET - SMINA - AUTODOCK41
Number of LIGSCORE descriptors2
Number of DPOCKET descriptors35
Number of SMINA descriptors65
Number of AUTODOCK41 descriptors6
Number of all descriptors108
Number of molecules or complexes10
Descriptor extraction time in seconds51

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Number of descriptor types10
Descriptor typesNNSCORE - LIGSCORE - DPOCKET - RFSCORE - SMINA - AUTODOCK41 - PADEL - ECFP - REPAST - RETEST
Number of NNSCORE descriptors221
Number of LIGSCORE descriptors2
Number of DPOCKET descriptors35
Number of RFSCORE descriptors216
Number of SMINA descriptors65
Number of AUTODOCK41 descriptors6
Number of PADEL descriptors741
Number of ECFP descriptors1024
Number of REPAST descriptors160
Number of RETEST descriptors160
Number of all descriptors2630
Number of molecules or complexes10
Descriptor extraction time in seconds600

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Number of descriptor types2
Descriptor typesLIGSCORE - AUTODOCK41
Number of LIGSCORE descriptors2
Number of AUTODOCK41 descriptors6
Number of all descriptors8
Number of molecules or complexes10
Descriptor extraction time in seconds21

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Number of descriptor types1
Descriptor typesNNSCORE
Number of NNSCORE descriptors221
Number of all descriptors221
Number of molecules or complexes10
Descriptor extraction time in seconds22

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Report itemValue
Descriptor typesAUTODOCK41 - NNSCORE - SMINA
Dataset file nameScorePDBbind14CrTs
Number of the raw descriptors289
Performance of the raw descriptors (OOB Rp)0.583
Size of the best subset of descriptors193
Performance of the best subset of descriptors (OOB Rp)0.595
Number of tested descriptor subsets4
Number of data points used for descriptor filtering195
Filtering time in seconds1





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Report_itemReport_value
Number of descriptor types9
Descriptor typesLIGSCORE - DPOCKET - RFSCORE - SMINA - AUTODOCK41 - PADEL - ECFP - REPAST - RETEST
Number of LIGSCORE descriptors2
Number of DPOCKET descriptors35
Number of RFSCORE descriptors216
Number of SMINA descriptors65
Number of AUTODOCK41 descriptors6
Number of PADEL descriptors741
Number of ECFP descriptors1024
Number of REPAST descriptors160
Number of RETEST descriptors160
Number of all descriptors2409
Number of molecules or complexes10
Descriptor extraction time in seconds572

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Report_itemReport_value
Number of descriptor types1
Descriptor typesNNSCORE
Number of NNSCORE descriptors221
Number of all descriptors221
Number of molecules or complexes10
Descriptor extraction time in seconds22

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Report_itemReport_value
Number of descriptor types1
Descriptor typesNNSCORE
Number of NNSCORE descriptors221
Number of all descriptors221
Number of molecules or complexes10
Descriptor extraction time in seconds23

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Number of descriptor types1
Descriptor typesECFP
Number of ECFP descriptors1024
Number of all descriptors1024
Number of molecules or complexes10
Descriptor extraction time in seconds1

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Number of descriptor types1
Descriptor typesAUTODOCK41
Number of AUTODOCK41 descriptors6
Number of all descriptors6
Number of molecules or complexes10
Descriptor extraction time in seconds16

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Report_itemReport_value
Number of descriptor types9
Descriptor typesNNSCORE - LIGSCORE - DPOCKET - SMINA - AUTODOCK41 - PADEL - ECFP - REPAST - RETEST
Number of NNSCORE descriptors221
Number of LIGSCORE descriptors2
Number of DPOCKET descriptors35
Number of SMINA descriptors65
Number of AUTODOCK41 descriptors6
Number of PADEL descriptors741
Number of ECFP descriptors1024
Number of REPAST descriptors160
Number of RETEST descriptors160
Number of all descriptors2414
Number of molecules or complexes10
Descriptor extraction time in seconds587

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Report itemValue
Descriptor typesAUTODOCK41 - DPOCKET - ECFP - LIGSCORE - NNSCORE - PADEL - REPAST - RETEST - RFSCORE - SMINA
Dataset file nameScorePDBbind14PrTr
Number of the raw descriptors2627
Performance of the raw descriptors (OOB Rp)0.762
Size of the best subset of descriptors1752
Performance of the best subset of descriptors (OOB Rp)0.763
Number of tested descriptor subsets4
Number of data points used for descriptor filtering3251
Filtering time in seconds3873





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Report_itemReport_value
Number of descriptor types2
Descriptor typesNNSCORE - DPOCKET
Number of NNSCORE descriptors221
Number of DPOCKET descriptors35
Number of all descriptors256
Number of molecules or complexes10
Descriptor extraction time in seconds40

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Number of descriptor types2
Descriptor typesNNSCORE - DPOCKET
Number of NNSCORE descriptors221
Number of DPOCKET descriptors35
Number of all descriptors256
Number of molecules or complexes10
Descriptor extraction time in seconds40

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Report itemValue
Descriptor typesAUTODOCK41 - DPOCKET - ECFP - LIGSCORE - NNSCORE - PADEL - RETEST - RFSCORE
Dataset file nameScorePDBbind14RefTrTs
Number of the raw descriptors2402
Performance of the raw descriptors (OOB Rp)0.766
Size of the best subset of descriptors174
Performance of the best subset of descriptors (OOB Rp)0.77
Number of tested descriptor subsets15
Number of data points used for descriptor filtering3446
Filtering time in seconds1122





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Report itemValue
Descriptor typesAUTODOCK41 - DPOCKET - ECFP - LIGSCORE - NNSCORE - PADEL - REPAST - RETEST - RFSCORE - SMINA
Dataset file nameScorePDBbind14RefTrTs
Number of the raw descriptors2627
Performance of the raw descriptors (OOB Rp)0.771
Size of the best subset of descriptors1752
Performance of the best subset of descriptors (OOB Rp)0.773
Number of tested descriptor subsets4
Number of data points used for descriptor filtering3446
Filtering time in seconds314





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Report_itemReport_value
Number of descriptor types8
Descriptor typesNNSCORE - DPOCKET - RFSCORE - SMINA - AUTODOCK41 - PADEL - REPAST - RETEST
Number of NNSCORE descriptors221
Number of DPOCKET descriptors35
Number of RFSCORE descriptors216
Number of SMINA descriptors65
Number of AUTODOCK41 descriptors6
Number of PADEL descriptors741
Number of REPAST descriptors160
Number of RETEST descriptors160
Number of all descriptors1604
Number of molecules or complexes10
Descriptor extraction time in seconds588

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Number of descriptor types1
Descriptor typesPADEL
Number of PADEL descriptors741
Number of all descriptors741
Number of molecules or complexes10
Descriptor extraction time in seconds33

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Number of descriptor types10
Descriptor typesXSCORE - AFFISCORE - NNSCORE - DPOCKET - RFSCORE - SMINA - DSX - GOLD - CYSCORE - PADEL
Number of XSCORE descriptors10
Number of AFFISCORE descriptors43
Number of NNSCORE descriptors221
Number of DPOCKET descriptors35
Number of RFSCORE descriptors216
Number of SMINA descriptors65
Number of DSX descriptors5
Number of GOLD descriptors14
Number of CYSCORE descriptors5
Number of PADEL descriptors741
Number of all descriptors1355
Number of molecules or complexes10
Descriptor extraction time in seconds113

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Report_itemReport_value
Number of descriptor types16
Descriptor typesXSCORE - AFFISCORE - NNSCORE - LIGSCORE - DPOCKET - RFSCORE - SMINA - AUTODOCK41 - DSX - GOLD - REPAST - RETEST - CYSCORE - PADEL - ECFP - CHEMGAUSS
Number of XSCORE descriptors10
Number of AFFISCORE descriptors43
Number of NNSCORE descriptors221
Number of LIGSCORE descriptors2
Number of DPOCKET descriptors35
Number of RFSCORE descriptors216
Number of SMINA descriptors65
Number of AUTODOCK41 descriptors6
Number of DSX descriptors5
Number of GOLD descriptors14
Number of REPAST descriptors160
Number of RETEST descriptors160
Number of CYSCORE descriptors5
Number of PADEL descriptors741
Number of ECFP descriptors1024
Number of CHEMGAUSS descriptors7
Number of all descriptors2714
Number of molecules or complexes10
Descriptor extraction time in seconds618

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Training Report

Report itemValue
Machine learning modelSVM
Dataset file nameScorePDBbind14PrTr
Number of data points3251
Number of descriptors43
Descriptor typesCHEMGAUSS - CYSCORE - DSX - GOLD - LIGSCORE - XSCORE
Pearson correlation coefficient (Rp)0.589
Spearman correlation coefficient (Rs)0.588
Root mean squared error (RMSE)1.612
Execution time in seconds1

Test Report

Report itemValue
Machine learning modelSVM
Dataset file nameScorePDBbind14CrTs
Number of data points195
Number of descriptors43
Descriptor typesCHEMGAUSS - CYSCORE - DSX - GOLD - LIGSCORE - XSCORE
Pearson correlation coefficient (Rp)0.653
Spearman correlation coefficient (Rs)0.661
Root mean squared error (RMSE)1.783
Execution time in seconds0

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Training Report

Report itemValue
Machine learning modelDNN
Dataset file nameScorePDBbind14PrTr
Number of data points3251
Number of descriptors468
Descriptor typesAFFISCORE - AUTODOCK41 - CHEMGAUSS - CYSCORE - DSX - GOLD - LIGSCORE - REPAST - RFSCORE - XSCORE
Pearson correlation coefficient (Rp)0.751
Spearman correlation coefficient (Rs)0.757
Root mean squared error (RMSE)1.315
Execution time in seconds212

Test Report

Report itemValue
Machine learning modelDNN
Dataset file nameScorePDBbind14CrTs
Number of data points195
Number of descriptors468
Descriptor typesAFFISCORE - AUTODOCK41 - CHEMGAUSS - CYSCORE - DSX - GOLD - LIGSCORE - REPAST - RFSCORE - XSCORE
Pearson correlation coefficient (Rp)0.704
Spearman correlation coefficient (Rs)0.708
Root mean squared error (RMSE)1.606
Execution time in seconds0

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Training Report

Report itemValue
Machine learning modelDNN
Dataset file nameScorePDBbind14PrTr
Number of data points3251
Number of descriptors67
Descriptor typesAFFISCORE - GOLD - XSCORE
Pearson correlation coefficient (Rp)0.632
Spearman correlation coefficient (Rs)0.627
Root mean squared error (RMSE)1.594
Execution time in seconds11

Test Report

Report itemValue
Machine learning modelDNN
Dataset file nameScorePDBbind14CrTs
Number of data points195
Number of descriptors67
Descriptor typesAFFISCORE - GOLD - XSCORE
Pearson correlation coefficient (Rp)0.643
Spearman correlation coefficient (Rs)0.649
Root mean squared error (RMSE)1.825
Execution time in seconds0

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Training Report

Report itemValue
Machine learning modelXGBOOST
Dataset file nameScorePDBbind14PrTr
Number of data points3251
Number of descriptors2711
Descriptor typesAFFISCORE - AUTODOCK41 - CHEMGAUSS - CYSCORE - DPOCKET - DSX - ECFP - GOLD - LIGSCORE - NNSCORE - PADEL - REPAST - RETEST - RFSCORE - SMINA - XSCORE
Pearson correlation coefficient (Rp)1.0
Spearman correlation coefficient (Rs)1.0
Root mean squared error (RMSE)0.001
Execution time in seconds144

Test Report

Report itemValue
Machine learning modelXGBOOST
Dataset file nameScorePDBbind14CrTs
Number of data points195
Number of descriptors2711
Descriptor typesAFFISCORE - AUTODOCK41 - CHEMGAUSS - CYSCORE - DPOCKET - DSX - ECFP - GOLD - LIGSCORE - NNSCORE - PADEL - REPAST - RETEST - RFSCORE - SMINA - XSCORE
Pearson correlation coefficient (Rp)0.787
Spearman correlation coefficient (Rs)0.78
Root mean squared error (RMSE)1.403
Execution time in seconds0

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Training Report

Report itemValue
Machine learning modelBRT
Dataset file nameScorePDBbind14PrTr
Number of data points3251
Number of descriptors2711
Descriptor typesAFFISCORE - AUTODOCK41 - CHEMGAUSS - CYSCORE - DPOCKET - DSX - ECFP - GOLD - LIGSCORE - NNSCORE - PADEL - REPAST - RETEST - RFSCORE - SMINA - XSCORE
Pearson correlation coefficient (Rp)1.0
Spearman correlation coefficient (Rs)1.0
Root mean squared error (RMSE)0.01
Execution time in seconds1832

Test Report

Report itemValue
Machine learning modelBRT
Dataset file nameScorePDBbind14CrTs
Number of data points195
Number of descriptors2711
Descriptor typesAFFISCORE - AUTODOCK41 - CHEMGAUSS - CYSCORE - DPOCKET - DSX - ECFP - GOLD - LIGSCORE - NNSCORE - PADEL - REPAST - RETEST - RFSCORE - SMINA - XSCORE
Pearson correlation coefficient (Rp)0.839
Spearman correlation coefficient (Rs)0.83
Root mean squared error (RMSE)1.28
Execution time in seconds0

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Training Report

Report itemValue
Machine learning modelXGBOOST
Dataset file nameScorePDBbind14PrTr
Number of data points3251
Number of descriptors2711
Descriptor typesAFFISCORE - AUTODOCK41 - CHEMGAUSS - CYSCORE - DPOCKET - DSX - ECFP - GOLD - LIGSCORE - NNSCORE - PADEL - REPAST - RETEST - RFSCORE - SMINA - XSCORE
Pearson correlation coefficient (Rp)1.0
Spearman correlation coefficient (Rs)1.0
Root mean squared error (RMSE)0.001
Execution time in seconds372

Test Report

Report itemValue
Machine learning modelXGBOOST
Dataset file nameScorePDBbind14CrTs
Number of data points195
Number of descriptors2711
Descriptor typesAFFISCORE - AUTODOCK41 - CHEMGAUSS - CYSCORE - DPOCKET - DSX - ECFP - GOLD - LIGSCORE - NNSCORE - PADEL - REPAST - RETEST - RFSCORE - SMINA - XSCORE
Pearson correlation coefficient (Rp)0.787
Spearman correlation coefficient (Rs)0.78
Root mean squared error (RMSE)1.403
Execution time in seconds0

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Report_itemReport_value
Number of descriptor types3
Descriptor typesNNSCORE - DPOCKET - SMINA
Number of NNSCORE descriptors221
Number of DPOCKET descriptors35
Number of SMINA descriptors65
Number of all descriptors321
Number of molecules or complexes10
Descriptor extraction time in seconds51

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Report itemValue
Descriptor typesAFFISCORE - AUTODOCK41 - CHEMGAUSS - DPOCKET - DSX - GOLD - LIGSCORE - NNSCORE - RFSCORE - SMINA - XSCORE
Dataset file nameScorePDBbind14PrTr
Number of the raw descriptors621
Performance of the raw descriptors (OOB Rp)0.758
Size of the best subset of descriptors312
Performance of the best subset of descriptors (OOB Rp)0.759
Number of tested descriptor subsets5
Number of data points used for descriptor filtering3251
Filtering time in seconds92





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Training Report

Report itemValue
Machine learning modelXGBOOST
Dataset file nameScorePDBbind14PrTr
Number of data points3251
Number of descriptors621
Descriptor typesAFFISCORE - AUTODOCK41 - CHEMGAUSS - DPOCKET - DSX - GOLD - LIGSCORE - NNSCORE - RFSCORE - SMINA - XSCORE
Pearson correlation coefficient (Rp)1.0
Spearman correlation coefficient (Rs)1.0
Root mean squared error (RMSE)0.001
Execution time in seconds94

Test Report

Report itemValue
Machine learning modelXGBOOST
Dataset file nameScorePDBbind14CrTs
Number of data points195
Number of descriptors621
Descriptor typesAFFISCORE - AUTODOCK41 - CHEMGAUSS - DPOCKET - DSX - GOLD - LIGSCORE - NNSCORE - RFSCORE - SMINA - XSCORE
Pearson correlation coefficient (Rp)0.771
Spearman correlation coefficient (Rs)0.771
Root mean squared error (RMSE)1.451
Execution time in seconds0

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